3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C19H26F3N3O3 — CID 91326118

About 3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 91326118) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• PubChem CID: 91326118
• Molecular Formula: C19H26F3N3O3
• Molecular Weight: 401.43 g/mol
• Exact Mass: 401.19
• IUPAC Name: 3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• SMILES: CN(CCO)CCC(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C19H26F3N3O3/c1-24(11-12-26)8-7-18(27)25-9-5-17(6-10-25)23-28-14-15-3-2-4-16(13-15)19(20,21)22/h2-5,13,23,26H,6-12,14H2,1H3
• InChIKey: HRBIOMOEYKOJHB-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.43
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 91326118) is 3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CN(CCO)CCC(=O)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The InChIKey is HRBIOMOEYKOJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-24(11-12-26)8-7-18(27)25-9-5-17(6-10-25)23-28-14-15-3-2-4-16(13-15)19(20,21)22/h2-5,13,23,26H,6-12,14H2,1H3.

What are the key properties of 3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 401.43 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 91326118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).